Information card for entry 2311306

Structure parameters

• Chemical name: 3-Methyl-1-phenyl-6-propylamino-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
• Formula: C17 H17 N5
• Calculated formula: C17 H17 N5
• SMILES: n1n(c2nc(NCCC)c(cc2c1C)C#N)c1ccccc1
• Title of publication: Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.
• Authors of publication: Jasinski, Jerry P.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdu-Allah, Hajjaj H M; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 10
• Pages of publication: o766 - 7
• a: 5.145 ± 0.0002 Å
• b: 15.1359 ± 0.0007 Å
• c: 19.5828 ± 0.0009 Å
• α: 90°
• β: 96.547 ± 0.004°
• γ: 90°
• Cell volume: 1515.05 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No